MMsINC Database Search


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MMsINC code: MMs00670220

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H21ClN2O2/c1-13-18(19(24-26-13)16-7-5-6-8-17(16)22)20(25)23-15-11-9-14(10-12-15)21(2,3)4/h5-12H,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.637 kcal/mol

Physical Properties
Molecular Weight: 368.864 g/mol	logS: -7.46366	SlogP: 5.85322	Reactive groups: 0

Topological Properties
Globularity: 0.0859548	Sterimol/B1: 2.2098	Sterimol/B2: 3.72619	Sterimol/B3: 4.00709
Sterimol/B4: 10.3444	Sterimol/L: 15.5751

Surface and Volume Properties
Accessible surface: 629.165	Positive charged surface: 328.393	Negative charged surface: 300.772	Volume: 354.125
Hydrophobic surface: 529.313	Hydrophilic surface: 99.852

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.